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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3793 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-02-08 22:32:23 +00:00
parent 3eee852929
commit c52487d8a4
1 changed files with 9 additions and 2 deletions
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11
src/PRD/prd.cpp
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@ -242,9 +242,11 @@ void PRD::command(int narg, char **arg)
if (me_universe == 0) {
if (universe->uscreen)
fprintf(universe->uscreen,"Step CPU Clock Event Correlated Coincident Replica\n");
fprintf(universe->uscreen,"Step CPU Clock Event "
"Correlated Coincident Replica\n");
if (universe->ulogfile)
fprintf(universe->ulogfile,"Step CPU Clock Event Correlated Coincident Replica\n");
fprintf(universe->ulogfile,"Step CPU Clock Event "
"Correlated Coincident Replica\n");
}
// store hot state and quenched event for replica 0
@ -485,18 +487,22 @@ void PRD::dynamics()
void PRD::quench()
{
int ntimestep_hold = update->ntimestep;
int endstep_hold = update->endstep;
// need to change whichflag so that minimize->setup() calling
// modify->setup() will call fix->min_setup()
update->whichflag = 2;
update->nsteps = maxiter;
update->endstep = update->laststep = update->firststep + maxiter;
// full init works
lmp->init();
update->minimize->setup();
// partial init does not work
//modify->addstep_compute_all(update->ntimestep);
//update->minimize->setup_minimal(1);
@ -517,6 +523,7 @@ void PRD::quench()
// clear timestep storage from computes, since now invalid
update->ntimestep = ntimestep_hold;
update->endstep = update->laststep = endstep_hold;
for (int i = 0; i < modify->ncompute; i++)
if (modify->compute[i]->timeflag) modify->compute[i]->clearstep();
}