From: Mark Abraham <mark.j.abraham@gmail.com>
Date: Sun, 6 Jul 2014 11:15:00 +0000 (+0200)
Subject: Remove bOK from MD loop
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=5a43144bca06eb71e597e54c4369bfede45893d0;p=alexxy%2Fgromacs.git

Remove bOK from MD loop

Berk hacked this off in 2002 and it hasn't been used since.

Change-Id: Ife0e0c7d2ceff922561cbf9f61db45061dda0f77
---

diff --git a/src/programs/mdrun/md.cpp b/src/programs/mdrun/md.cpp
index 3df348d86b..787b704910 100644
--- a/src/programs/mdrun/md.cpp
+++ b/src/programs/mdrun/md.cpp
@@ -190,7 +190,7 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
     gmx_shellfc_t     shellfc;
     int               count, nconverged = 0;
     double            tcount                 = 0;
-    gmx_bool          bConverged             = TRUE, bOK, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
+    gmx_bool          bConverged             = TRUE, bSumEkinhOld, bDoReplEx, bExchanged, bNeedRepartition;
     gmx_bool          bResetCountersHalfMaxH = FALSE;
     gmx_bool          bVV, bIterativeCase, bFirstIterate, bTemp, bPres, bTrotter;
     gmx_bool          bUpdateDoLR;
@@ -1151,7 +1151,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                     }
                 }
 
-                bOK = TRUE;
                 if (!bRerunMD || rerun_fr.bV || bForceUpdate)     /* Why is rerun_fr.bV here?  Unclear. */
                 {
                     update_constraints(fplog, step, NULL, ir, ekind, mdatoms,
@@ -1165,12 +1164,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                         /* Correct the virial for multiple time stepping */
                         m_sub(shake_vir, fr->vir_twin_constr, shake_vir);
                     }
-
-                    if (!bOK)
-                    {
-                        gmx_fatal(FARGS, "Constraint error: Shake, Lincs or Settle could not solve the constrains");
-                    }
-
                 }
                 else if (graph)
                 {
@@ -1467,7 +1460,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
              */
             copy_mat(state->box, lastbox);
 
-            bOK         = TRUE;
             dvdl_constr = 0;
 
             if (!(bRerunMD && !rerun_fr.bV && !bForceUpdate))
@@ -1577,10 +1569,6 @@ double do_md(FILE *fplog, t_commrec *cr, int nfile, const t_filenm fnm[],
                                        FALSE, bCalcVir,
                                        state->veta);
                 }
-                if (!bOK)
-                {
-                    gmx_fatal(FARGS, "Constraint error: Shake, Lincs or Settle could not solve the constrains");
-                }
 
                 if (fr->bSepDVDL && fplog && do_log)
                 {