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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@833 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-09-05 16:10:25 +00:00
parent aa1b278dae
commit f2db32146f
1 changed files with 16 additions and 14 deletions
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30
src/temper.cpp
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@ -41,6 +41,7 @@ using namespace LAMMPS_NS;
#define NVT 1
#define LANGEVIN 2
// #define TEMPER_DEBUG 1
/* ---------------------------------------------------------------------- */
Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {}
@ -66,22 +67,11 @@ void Temper::command(int narg, char **arg)
{
if (universe->nworlds == 1)
error->all("Must have more than one processor partition to temper");
if (narg != 6 && narg != 7) error->universe_all("Illegal temper command");
if (domain->box_exist == 0)
error->all("Temper command before simulation box is defined");
if (narg != 6 && narg != 7) error->universe_all("Illegal temper command");
update->nsteps = atoi(arg[0]);
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + update->nsteps;
update->whichflag = 0;
lmp->init();
// grab temper command args
int nsteps = update->nsteps;
int nsteps = atoi(arg[0]);
nevery = atoi(arg[1]);
double temp = atof(arg[2]);
@ -98,6 +88,7 @@ void Temper::command(int narg, char **arg)
// swap frequency must evenly divide total # of timesteps
if (nevery == 0) error->universe_all("Invalid frequency in temper command");
nswaps = nsteps/nevery;
if (nswaps*nevery != nsteps)
error->universe_all("Non integer # of swaps in temper command");
@ -109,7 +100,7 @@ void Temper::command(int narg, char **arg)
error->universe_all("Thermodynamics not computed on tempering swap steps");
if (output->thermo->peflag == 0)
error->universe_all("Thermodynamics must compute PE for temper");
error->universe_all("Thermodynamics must compute PE for temper command");
// fix style must be appropriate for temperature control
@ -118,6 +109,15 @@ void Temper::command(int narg, char **arg)
fixstyle = LANGEVIN;
else error->universe_all("Tempering fix is not valid");
// setup for long tempering run
update->whichflag = 0;
update->nsteps = nsteps;
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + nsteps;
lmp->init();
// local storage
me_universe = universe->me;
@ -296,6 +296,8 @@ void Temper::command(int narg, char **arg)
timer->barrier_stop(TIME_LOOP);
update->integrate->cleanup();
Finish finish(lmp);
finish.end(1);