From c52487d8a4887593f114bbf59d400f0cc8390e03 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 8 Feb 2010 22:32:23 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3793 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/PRD/prd.cpp | 11 +++++++++-- 1 file changed, 9 insertions(+), 2 deletions(-) diff --git a/src/PRD/prd.cpp b/src/PRD/prd.cpp index b793ab6cf2..81ec477514 100644 --- a/src/PRD/prd.cpp +++ b/src/PRD/prd.cpp @@ -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(); }