Commit 60b4b9ea authored by sjplimp's avatar sjplimp
Browse files 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5526 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent 09aa3cfd

src/REPLICA/neb.cpp

+4 −0
Original line number Diff line number Diff line
@@ -192,6 +192,8 @@ void NEB::run() 
  update->endstep = update->laststep = update->firststep + n1steps;

  update->nsteps = n1steps;

  update->max_eval = n1steps;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many timesteps");



  update->minimize->setup();
@@ -259,6 +261,8 @@ void NEB::run() 
  update->endstep = update->laststep = update->firststep + n2steps;

  update->nsteps = n2steps;

  update->max_eval = n2steps;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many timesteps");



  update->minimize->init();

  fneb->rclimber = top;

src/REPLICA/prd.cpp

+4 −0
Original line number Diff line number Diff line
@@ -210,6 +210,8 @@ void PRD::command(int narg, char **arg) 
  update->beginstep = update->firststep = update->ntimestep;

  update->endstep = update->laststep = update->firststep + nsteps;

  update->restrict_output = 1;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many timesteps");



  lmp->init();
@@ -495,6 +497,8 @@ void PRD::quench() 
  update->whichflag = 2;

  update->nsteps = maxiter;

  update->endstep = update->laststep = update->firststep + maxiter;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many iterations");



  // full init works

src/REPLICA/tad.cpp

+4 −0
Original line number Diff line number Diff line
@@ -195,6 +195,8 @@ void TAD::command(int narg, char **arg) 
  update->beginstep = update->firststep = update->ntimestep;

  update->endstep = update->laststep = update->firststep + nsteps;

  update->restrict_output = 1;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many timesteps");



  lmp->init();
@@ -460,6 +462,8 @@ void TAD::quench() 
  update->whichflag = 2;

  update->nsteps = maxiter;

  update->endstep = update->laststep = update->firststep + maxiter;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many iterations");



  // full init works

src/REPLICA/temper.cpp

+2 −0
Original line number Diff line number Diff line
@@ -106,6 +106,8 @@ void Temper::command(int narg, char **arg) 
  update->nsteps = nsteps;

  update->beginstep = update->firststep = update->ntimestep;

  update->endstep = update->laststep = update->firststep + nsteps;

  if (update->laststep < 0 || update->laststep > MAXBIGINT)

    error->all("Too many timesteps");



  lmp->init();

src/fix_dt_reset.h

+3 −1
Original line number Diff line number Diff line
@@ -21,6 +21,7 @@ FixStyle(dt/reset,FixDtReset) 
#define LMP_FIX_DT_RESET_H



#include "fix.h"

#include "lmptype.h"



namespace LAMMPS_NS {
@@ -36,7 +37,8 @@ class FixDtReset : public Fix { 
  double compute_vector(int);



 private:

  int minbound,maxbound,laststep;

  bigint laststep;

  int minbound,maxbound;

  double tmin,tmax,xmax;

  double ftm2v;

  double t_elapsed;

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