cr,nrnb,wcycle,mdatoms,&(inputrec->opts),
x,hist,f,enerd,fcd,mtop,top,fr->born,
&(top->atomtypes),bBornRadii,box,
- lambda,graph,&(top->excls),fr->mu_tot,
+ inputrec->fepvals,lambda,graph,&(top->excls),fr->mu_tot,
flags,&cycles_pme);
-
+
cycles_force = wallcycle_stop(wcycle,ewcFORCE);
GMX_BARRIER(cr->mpi_comm_mygroup);
-
+
if (ed)
{
- do_flood(fplog,cr,x,f,ed,box,step);
+ do_flood(fplog,cr,x,f,ed,box,step,bNS);
}
-
+
if (DOMAINDECOMP(cr))
{
dd_force_flop_stop(cr->dd,nrnb);
cr->nnodes = 1;
do_force(fplog,cr,inputrec,
step,nrnb,wcycle,top,top_global,&top_global->groups,
- rerun_fr.box,state->x,&state->hist,
+ state->box,state->x,&state->hist,
f,force_vir,mdatoms,enerd,fcd,
- lambda,NULL,fr,NULL,mu_tot,t,NULL,NULL,FALSE,
+ state->lambda,
+ NULL,fr,NULL,mu_tot,t,NULL,NULL,FALSE,
GMX_FORCE_NONBONDED |
- (bNS ? GMX_FORCE_NS | GMX_FORCE_DOLR : 0) |
+ (bNS ? GMX_FORCE_DYNAMICBOX | GMX_FORCE_NS | GMX_FORCE_DOLR : 0) |
(bStateChanged ? GMX_FORCE_STATECHANGED : 0));
cr->nnodes = nnodes;
bStateChanged = FALSE;
"energy values.[PAR]",
"The term fluctuation gives the RMSD around the least-squares fit.[PAR]",
-
+
"Some fluctuation-dependent properties can be calculated provided",
- "the correct energy terms are selected. The following properties",
+ "the correct energy terms are selected, and that the command line option",
+ "[TT]-fluct_props[tt] is given. The following properties",
"will be computed:[BR]",
"Property Energy terms needed[BR]",
"---------------------------------------------------[BR]",
"files, and the average is over the ensemble A. The running average",
"of the free energy difference is printed to a file specified by [TT]-ravg[tt].",
"[BB]Note[bb] that the energies must both be calculated from the same trajectory."
-
+
};
static gmx_bool bSum=FALSE,bFee=FALSE,bPrAll=FALSE,bFluct=FALSE,bDriftCorr=FALSE;
- static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE;
+ static gmx_bool bDp=FALSE,bMutot=FALSE,bOrinst=FALSE,bOvec=FALSE,bFluctProps=FALSE;
static int skip=0,nmol=1,nbmin=5,nbmax=5;
static real reftemp=300.0,ezero=0;
t_pargs pa[] = {
time,reftemp,&edat,
nset,set,bIsEner,leg,enm,Vaver,ezero,nbmin,nbmax,
oenv);
- calc_fluctuation_props(stdout,bDriftCorr,dt,nset,set,nmol,leg,&edat,
- nbmin,nbmax);
+ if (bFluctProps)
+ calc_fluctuation_props(stdout,bDriftCorr,dt,nset,set,nmol,leg,&edat,
+ nbmin,nbmax);
}
if (opt2bSet("-f2",NFILE,fnm)) {
- fec(opt2fn("-f2",NFILE,fnm), opt2fn("-ravg",NFILE,fnm),
+ fec(opt2fn("-f2",NFILE,fnm), opt2fn("-ravg",NFILE,fnm),
reftemp, nset, set, leg, &edat, time ,oenv);
}