From: Szilard Pall <pszilard@cbr.su.se>
Date: Mon, 16 Jan 2012 20:46:59 +0000 (+0100)
Subject: Fixed timing measurements.
X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=b03f3ad185afdeea8f2e69883bd6f0f1f92f4b96;p=alexxy%2Fgromacs.git

Fixed timing measurements.

With the VV integrator, kinetic energy calculations are done before the
main MD loop. These should be excluded from the timing measurements.

Change-Id: Ib06b1154965735adc0ff2e20802f78d96ed6fca4
---

diff --git a/src/kernel/md.c b/src/kernel/md.c
index 8ae0b4ce1e..0ca2dc97a0 100644
--- a/src/kernel/md.c
+++ b/src/kernel/md.c
@@ -476,7 +476,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
     
     bSumEkinhOld = FALSE;
     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,
+                    NULL,enerd,force_vir,shake_vir,total_vir,pres,mu_tot,
                     constr,NULL,FALSE,state->box,
                     top_global,&pcurr,top_global->natoms,&bSumEkinhOld,cglo_flags);
     if (ir->eI == eiVVAK) {
@@ -487,7 +487,7 @@ double do_md(FILE *fplog,t_commrec *cr,int nfile,const t_filenm fnm[],
            perhaps loses some logic?*/
         
         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,
+                        NULL,enerd,force_vir,shake_vir,total_vir,pres,mu_tot,
                         constr,NULL,FALSE,state->box,
                         top_global,&pcurr,top_global->natoms,&bSumEkinhOld,
                         cglo_flags &~ CGLO_PRESSURE);