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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@254 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-01-30 00:22:05 +00:00
parent 9cdbeaf9f2
commit 209f169cbc
414 changed files with 6935 additions and 10462 deletions
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24
src/temper.cpp
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@ -1,7 +1,7 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
www.cs.sandia.gov/~sjplimp/lammps.html
Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
@ -19,7 +19,6 @@
#include "stdlib.h"
#include "string.h"
#include "temper.h"
#include "system.h"
#include "universe.h"
#include "domain.h"
#include "update.h"
@ -37,13 +36,16 @@
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
#define NVT 1
#define LANGEVIN 2
// #define TEMPER_DEBUG 1
/* ---------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
free all tempering memory
------------------------------------------------------------------------- */
Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
Temper::~Temper()
{
@ -71,13 +73,11 @@ void Temper::command(int narg, char **arg)
error->all("Temper command before simulation box is defined");
update->nsteps = atoi(arg[0]);
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + update->nsteps;
update->whichflag = 0;
sys->init();
lmp->init();
// grab temper command args
@ -136,9 +136,9 @@ void Temper::command(int narg, char **arg)
// RNGs for swaps and Boltzmann test
// warm up Boltzmann RNG
if (seed_swap) ranswap = new RanPark(seed_swap);
if (seed_swap) ranswap = new RanPark(lmp,seed_swap);
else ranswap = NULL;
ranboltz = new RanPark(seed_boltz + me_universe);
ranboltz = new RanPark(lmp,seed_boltz + me_universe);
for (int i = 0; i < 100; i++) ranboltz->uniform();
// world2root[i] = global proc that is root proc of world i
@ -296,7 +296,7 @@ void Temper::command(int narg, char **arg)
timer->barrier_stop(TIME_LOOP);
Finish finish;
Finish finish(lmp);
finish.end(1);
update->whichflag = -1;
}