From b03f3ad185afdeea8f2e69883bd6f0f1f92f4b96 Mon Sep 17 00:00:00 2001 From: Szilard Pall Date: Mon, 16 Jan 2012 21:46:59 +0100 Subject: [PATCH] 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 --- src/kernel/md.c | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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); -- 2.22.0