Remove some unused variables from MD loop

Change-Id: I2722e8adcad9f0d1f2f108d7e6bc859b8034266d

diff --git a/src/gromacs/legacyheaders/md_support.h b/src/gromacs/legacyheaders/md_support.h
index 9c0daeac64aaa016e603e8726b82e1f94790f592..eeea4d4288f14b4e636c1604adadfafd6a0ebb5e 100644 (file)
--- a/src/gromacs/legacyheaders/md_support.h
+++ b/src/gromacs/legacyheaders/md_support.h
@@ -123,7 +123,7 @@ void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inpu
                      gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
                      tensor pres, rvec mu_tot, gmx_constr_t constr,
                      globsig_t *gs, gmx_bool bInterSimGS,
-                     matrix box, gmx_mtop_t *top_global, real *pcurr, gmx_bool *bSumEkinhOld, int flags);
+                     matrix box, gmx_mtop_t *top_global, gmx_bool *bSumEkinhOld, int flags);
 /* Compute global variables during integration */
 
 #ifdef __cplusplus

diff --git a/src/gromacs/mdlib/md_support.c b/src/gromacs/mdlib/md_support.c
index 37ac558bf1eddcb9fdb86681d971d8159b039e9c..a9ae33a5885d4ca5dc34a63199bef6bb536e6d04 100644 (file)
--- a/src/gromacs/mdlib/md_support.c
+++ b/src/gromacs/mdlib/md_support.c
@@ -283,12 +283,12 @@ void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inpu
                      gmx_enerdata_t *enerd, tensor force_vir, tensor shake_vir, tensor total_vir,
                      tensor pres, rvec mu_tot, gmx_constr_t constr,
                      globsig_t *gs, gmx_bool bInterSimGS,
-                     matrix box, gmx_mtop_t *top_global, real *pcurr,
+                     matrix box, gmx_mtop_t *top_global,
                      gmx_bool *bSumEkinhOld, int flags)
 {
     int      i, gsi;
     real     gs_buf[eglsNR];
-    tensor   corr_vir, corr_pres, shakeall_vir;
+    tensor   corr_vir, corr_pres;
     gmx_bool bEner, bPres, bTemp, bVV;
     gmx_bool bRerunMD, bStopCM, bGStat, bIterate,
              bFirstIterate, bReadEkin, bEkinAveVel, bScaleEkin, bConstrain;
@@ -490,7 +490,6 @@ void compute_globals(FILE *fplog, gmx_global_stat_t gstat, t_commrec *cr, t_inpu
         m_add(pres, corr_pres, pres);
         enerd->term[F_PDISPCORR] = prescorr;
         enerd->term[F_PRES]     += prescorr;
-        *pcurr                   = enerd->term[F_PRES];
     }
 }
 

diff --git a/src/programs/mdrun/md.c b/src/programs/mdrun/md.c
index 8976e2932f9a5c8ac0b6392db84297989c707812..449e5f19dab93dc05c64ca0e1bdf0258ec78cb40 100644 (file)
--- a/src/programs/mdrun/md.c
+++ b/src/programs/mdrun/md.c
@@ -195,19 +195,15 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     gmx_bool          bResetCountersHalfMaxH = FALSE;
     gmx_bool          bVV, bIterativeCase, bFirstIterate, bTemp, bPres, bTrotter;
     gmx_bool          bUpdateDoLR;
-    real              mu_aver = 0, dvdl_constr;
-    int               a0, a1, gnx = 0, ii;
-    atom_id          *grpindex = NULL;
-    char             *grpname;
-    rvec             *xcopy   = NULL, *vcopy = NULL, *cbuf = NULL;
-    matrix            boxcopy = {{0}}, lastbox;
-    tensor            tmpvir;
-    real              fom, oldfom, veta_save, pcurr, scalevir, tracevir;
+    real              dvdl_constr;
+    int               a0, a1;
+    rvec             *cbuf = NULL;
+    matrix            lastbox;
+    real              veta_save, scalevir, tracevir;
     real              vetanew = 0;
     int               lamnew  = 0;
     /* for FEP */
     int               nstfep;
-    real              rate;
     double            cycles;
     real              saved_conserved_quantity = 0;
     real              last_ekin                = 0;
@@ -586,7 +582,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                     NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
                     constr, NULL, FALSE, state->box,
-                    top_global, &pcurr, &bSumEkinhOld, cglo_flags);
+                    top_global, &bSumEkinhOld, cglo_flags);
     if (ir->eI == eiVVAK)
     {
         /* a second call to get the half step temperature initialized as well */
@@ -598,7 +594,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
         compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                         NULL, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
                         constr, NULL, FALSE, state->box,
-                        top_global, &pcurr, &bSumEkinhOld,
+                        top_global, &bSumEkinhOld,
                         cglo_flags &~(CGLO_STOPCM | CGLO_PRESSURE));
     }
 
@@ -1004,7 +1000,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
             compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                             wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
                             constr, NULL, FALSE, state->box,
-                            top_global, &pcurr, &bSumEkinhOld,
+                            top_global, &bSumEkinhOld,
                             CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
         }
         clear_mat(force_vir);
@@ -1227,7 +1223,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                     compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                                     wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
                                     constr, NULL, FALSE, state->box,
-                                    top_global, &pcurr, &bSumEkinhOld,
+                                    top_global, &bSumEkinhOld,
                                     cglo_flags
                                     | CGLO_ENERGY
                                     | (bTemp ? CGLO_TEMPERATURE : 0)
@@ -1264,7 +1260,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                             compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                                             wcycle, enerd, NULL, NULL, NULL, NULL, mu_tot,
                                             constr, NULL, FALSE, state->box,
-                                            top_global, &pcurr, &bSumEkinhOld,
+                                            top_global, &bSumEkinhOld,
                                             CGLO_RERUNMD | CGLO_GSTAT | CGLO_TEMPERATURE);
                         }
                     }
@@ -1672,7 +1668,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                     compute_globals(fplog, gstat, cr, ir, fr, ekind, state, state_global, mdatoms, nrnb, vcm,
                                     wcycle, enerd, force_vir, shake_vir, total_vir, pres, mu_tot,
                                     constr, NULL, FALSE, lastbox,
-                                    top_global, &pcurr, &bSumEkinhOld,
+                                    top_global, &bSumEkinhOld,
                                     cglo_flags | CGLO_TEMPERATURE
                                     );
                     wallcycle_start(wcycle, ewcUPDATE);
@@ -1773,7 +1769,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                 (step_rel % gs.nstms == 0) &&
                                 (multisim_nsteps < 0 || (step_rel < multisim_nsteps)),
                                 lastbox,
-                                top_global, &pcurr, &bSumEkinhOld,
+                                top_global, &bSumEkinhOld,
                                 cglo_flags
                                 | (!EI_VV(ir->eI) || bRerunMD ? CGLO_ENERGY : 0)
                                 | (!EI_VV(ir->eI) && bStopCM ? CGLO_STOPCM : 0)