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
bSumEkinhOld = FALSE;
compute_globals(fplog,gstat,cr,ir,fr,ekind,state,state_global,mdatoms,nrnb,vcm,
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) {
constr,NULL,FALSE,state->box,
top_global,&pcurr,top_global->natoms,&bSumEkinhOld,cglo_flags);
if (ir->eI == eiVVAK) {
perhaps loses some logic?*/
compute_globals(fplog,gstat,cr,ir,fr,ekind,state,state_global,mdatoms,nrnb,vcm,
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);
constr,NULL,FALSE,state->box,
top_global,&pcurr,top_global->natoms,&bSumEkinhOld,
cglo_flags &~ CGLO_PRESSURE);