git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4906 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-30 18:20:52 +00:00
parent 2e730cfbad
commit c40b3cb2a8
6 changed files with 437 additions and 416 deletions

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "min_fire.h"
#include "atom.h"
#include "force.h"
#include "update.h"
#include "output.h"
#include "timer.h"
#include "error.h"
using namespace LAMMPS_NS;
// same as in other min classes
enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
#define DELAYSTEP 5
#define DT_GROW 1.1
#define DT_SHRINK 0.5
#define ALPHA0 0.1
#define ALPHA_SHRINK 0.99
#define TMAX 10.0
/* ---------------------------------------------------------------------- */
MinFire::MinFire(LAMMPS *lmp) : Min(lmp) {}
/* ---------------------------------------------------------------------- */
void MinFire::init_style()
{
dt = update->dt;
}
/* ---------------------------------------------------------------------- */
void MinFire::setup_style()
{
double **v = atom->v;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
}
/* ----------------------------------------------------------------------
set current vector lengths and pointers
called after atoms have migrated
------------------------------------------------------------------------- */
void MinFire::reset_vectors()
{
// atomic dof
nvec = 3 * atom->nlocal;
if (nvec) xvec = atom->x[0];
if (nvec) fvec = atom->f[0];
}
/* ---------------------------------------------------------------------- */
int MinFire::iterate(int maxiter)
{
int ntimestep;
double vmax,vdotf,vdotfall,vdotv,vdotvall,fdotf,fdotfall;
double scale1,scale2;
double dtvone,dtv,dtfm;
alpha_final = 0.0;
double alpha = ALPHA0;
double dtmax = TMAX * dt;
int last_negative = update->ntimestep;
for (int iter = 0; iter < maxiter; iter++) {
ntimestep = ++update->ntimestep;
niter++;
// vdotfall = v dot f
double **v = atom->v;
double **f = atom->f;
int nlocal = atom->nlocal;
vdotf = 0.0;
for (int i = 0; i < nlocal; i++)
vdotf += v[i][0]*f[i][0] + v[i][1]*f[i][1] + v[i][2]*f[i][2];
MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);
// if (v dot f) > 0:
// v = (1-alpha) v + alpha |v| Fhat
// |v| = length of v, Fhat = unit f
// if more than DELAYSTEP since v dot f was negative:
// increase timestep and decrease alpha
if (vdotfall > 0.0) {
vdotv = 0.0;
for (int i = 0; i < nlocal; i++)
vdotv += v[i][0]*v[i][0] + v[i][1]*v[i][1] + v[i][2]*v[i][2];
MPI_Allreduce(&vdotv,&vdotvall,1,MPI_DOUBLE,MPI_SUM,world);
fdotf = 0.0;
for (int i = 0; i < nlocal; i++)
fdotf += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,world);
scale1 = 1.0 - alpha;
if (fdotfall == 0.0) scale2 = 0.0;
else scale2 = alpha * sqrt(vdotvall/fdotfall);
for (int i = 0; i < nlocal; i++) {
v[i][0] = scale1*v[i][0] + scale2*f[i][0];
v[i][1] = scale1*v[i][1] + scale2*f[i][1];
v[i][2] = scale1*v[i][2] + scale2*f[i][2];
}
if (ntimestep - last_negative > DELAYSTEP) {
dt = MIN(dt*DT_GROW,dtmax);
alpha *= ALPHA_SHRINK;
}
// else (v dot f) <= 0:
// decrease timestep, reset alpha, set v = 0
} else {
last_negative = ntimestep;
dt *= DT_SHRINK;
alpha = ALPHA0;
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
}
// limit timestep so no particle moves further than dmax
double *mass = atom->mass;
int *type = atom->type;
dtvone = dt;
for (int i = 0; i < nlocal; i++) {
vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
vmax = MAX(vmax,fabs(v[i][2]));
if (dtvone*vmax > dmax) dtvone = dmax/vmax;
}
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);
// Euler integration step
double **x = atom->x;
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / mass[type[i]];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
}
eprevious = ecurrent;
ecurrent = energy_force(0);
neval++;
// force tolerance criterion
//fdotf = fnorm_sqr();
//if (fdotf < update->ftol*update->ftol) return FTOL;
// output for thermo, dump, restart files
if (output->next == ntimestep) {
timer->stamp();
output->write(ntimestep);
timer->stamp(TIME_OUTPUT);
}
}
return MAXITER;
}

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef MINIMIZE_CLASS
MinimizeStyle(fire,MinFire)
#else
#ifndef LMP_MIN_FIRE_H
#define LMP_MIN_FIRE_H
#include "min.h"
namespace LAMMPS_NS {
class MinFire : public Min {
public:
MinFire(class LAMMPS *);
~MinFire() {}
void init_style();
void setup_style();
void reset_vectors();
int iterate(int);
private:
double dt;
};
}
#endif
#endif

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "math.h"
#include "min_quickmin.h"
#include "atom.h"
#include "force.h"
#include "update.h"
#include "output.h"
#include "timer.h"
#include "error.h"
using namespace LAMMPS_NS;
// same as in other min classes
enum{MAXITER,MAXEVAL,ETOL,FTOL,DOWNHILL,ZEROALPHA,ZEROFORCE,ZEROQUAD};
#define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B)
/* ---------------------------------------------------------------------- */
MinQuickmin::MinQuickmin(LAMMPS *lmp) : Min(lmp) {}
/* ---------------------------------------------------------------------- */
void MinQuickmin::init_style()
{
dt = update->dt;
}
/* ---------------------------------------------------------------------- */
void MinQuickmin::setup_style()
{
double **v = atom->v;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
}
/* ----------------------------------------------------------------------
set current vector lengths and pointers
called after atoms have migrated
------------------------------------------------------------------------- */
void MinQuickmin::reset_vectors()
{
// atomic dof
nvec = 3 * atom->nlocal;
if (nvec) xvec = atom->x[0];
if (nvec) fvec = atom->f[0];
}
/* ---------------------------------------------------------------------- */
int MinQuickmin::iterate(int maxiter)
{
int ntimestep;
double vmax,vdotf,vdotfall,fdotf,fdotfall,scale;
double dtvone,dtv,dtfm;
alpha_final = 0.0;
for (int iter = 0; iter < maxiter; iter++) {
ntimestep = ++update->ntimestep;
niter++;
// zero velocity if anti-parallel to force
// else project velocity in direction of force
double **v = atom->v;
double **f = atom->f;
int nlocal = atom->nlocal;
vdotf = 0.0;
for (int i = 0; i < nlocal; i++)
vdotf += v[i][0]*f[i][0] + v[i][1]*f[i][1] + v[i][2]*f[i][2];
MPI_Allreduce(&vdotf,&vdotfall,1,MPI_DOUBLE,MPI_SUM,world);
if (vdotfall < 0.0) {
for (int i = 0; i < nlocal; i++)
v[i][0] = v[i][1] = v[i][2] = 0.0;
} else {
fdotf = 0.0;
for (int i = 0; i < nlocal; i++)
fdotf += f[i][0]*f[i][0] + f[i][1]*f[i][1] + f[i][2]*f[i][2];
MPI_Allreduce(&fdotf,&fdotfall,1,MPI_DOUBLE,MPI_SUM,world);
if (fdotfall == 0.0) scale = 0.0;
else scale = vdotfall/fdotfall;
for (int i = 0; i < nlocal; i++) {
v[i][0] = scale * f[i][0];
v[i][1] = scale * f[i][1];
v[i][2] = scale * f[i][2];
}
}
// limit timestep so no particle moves further than dmax
double *mass = atom->mass;
int *type = atom->type;
dtvone = dt;
for (int i = 0; i < nlocal; i++) {
vmax = MAX(fabs(v[i][0]),fabs(v[i][1]));
vmax = MAX(vmax,fabs(v[i][2]));
if (dtvone*vmax > dmax) dtvone = dmax/vmax;
}
MPI_Allreduce(&dtvone,&dtv,1,MPI_DOUBLE,MPI_MIN,world);
// Euler integration step
double **x = atom->x;
for (int i = 0; i < nlocal; i++) {
dtfm = dtv / mass[type[i]];
x[i][0] += dtv * v[i][0];
x[i][1] += dtv * v[i][1];
x[i][2] += dtv * v[i][2];
v[i][0] += dtfm * f[i][0];
v[i][1] += dtfm * f[i][1];
v[i][2] += dtfm * f[i][2];
}
eprevious = ecurrent;
ecurrent = energy_force(0);
neval++;
// force tolerance criterion
//fdotf = fnorm_sqr();
//if (fdotf < update->ftol*update->ftol) return FTOL;
// output for thermo, dump, restart files
if (output->next == ntimestep) {
timer->stamp();
output->write(ntimestep);
timer->stamp(TIME_OUTPUT);
}
}
return MAXITER;
}

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef MINIMIZE_CLASS
MinimizeStyle(quickmin,MinQuickmin)
#else
#ifndef LMP_MIN_QUICKMIN_H
#define LMP_MIN_QUICKMIN_H
#include "min.h"
namespace LAMMPS_NS {
class MinQuickmin : public Min {
public:
MinQuickmin(class LAMMPS *);
~MinQuickmin() {}
void init_style();
void setup_style();
void reset_vectors();
int iterate(int);
private:
double dt;
};
}
#endif
#endif

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mark Sears (SNL)
------------------------------------------------------------------------- */
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "temper.h"
#include "universe.h"
#include "domain.h"
#include "atom.h"
#include "update.h"
#include "integrate.h"
#include "modify.h"
#include "compute.h"
#include "force.h"
#include "output.h"
#include "thermo.h"
#include "fix.h"
#include "random_park.h"
#include "finish.h"
#include "timer.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
// #define TEMPER_DEBUG 1
/* ---------------------------------------------------------------------- */
Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {}
/* ---------------------------------------------------------------------- */
Temper::~Temper()
{
MPI_Comm_free(&roots);
if (ranswap) delete ranswap;
delete ranboltz;
delete [] set_temp;
delete [] temp2world;
delete [] world2temp;
delete [] world2root;
}
/* ----------------------------------------------------------------------
perform tempering with inter-world swaps
------------------------------------------------------------------------- */
void Temper::command(int narg, char **arg)
{
if (universe->nworlds == 1)
error->all("Must have more than one processor partition to temper");
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");
int nsteps = atoi(arg[0]);
nevery = atoi(arg[1]);
double temp = atof(arg[2]);
for (whichfix = 0; whichfix < modify->nfix; whichfix++)
if (strcmp(arg[3],modify->fix[whichfix]->id) == 0) break;
if (whichfix == modify->nfix)
error->universe_all("Tempering fix ID is not defined");
seed_swap = atoi(arg[4]);
seed_boltz = atoi(arg[5]);
my_set_temp = universe->iworld;
if (narg == 7) my_set_temp = atoi(arg[6]);
// 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");
// fix style must be appropriate for temperature control
if ((strcmp(modify->fix[whichfix]->style,"nvt") != 0) &&
(strcmp(modify->fix[whichfix]->style,"langevin") != 0) &&
(strcmp(modify->fix[whichfix]->style,"temp/berendsen") != 0) &&
(strcmp(modify->fix[whichfix]->style,"temp/rescale") != 0))
error->universe_all("Tempering temperature fix is not valid");
// setup for long tempering run
update->whichflag = 1;
update->nsteps = nsteps;
update->beginstep = update->firststep = update->ntimestep;
update->endstep = update->laststep = update->firststep + nsteps;
lmp->init();
// local storage
me_universe = universe->me;
MPI_Comm_rank(world,&me);
nworlds = universe->nworlds;
iworld = universe->iworld;
boltz = force->boltz;
// pe_compute = ptr to thermo_pe compute
// notify compute it will be called at first swap
int id = modify->find_compute("thermo_pe");
if (id < 0) error->all("Tempering could not find thermo_pe compute");
Compute *pe_compute = modify->compute[id];
pe_compute->addstep(update->ntimestep + nevery);
// create MPI communicator for root proc from each world
int color;
if (me == 0) color = 0;
else color = 1;
MPI_Comm_split(universe->uworld,color,0,&roots);
// RNGs for swaps and Boltzmann test
// warm up Boltzmann RNG
if (seed_swap) ranswap = new RanPark(lmp,seed_swap);
else ranswap = NULL;
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
world2root = new int[nworlds];
if (me == 0)
MPI_Allgather(&me_universe,1,MPI_INT,world2root,1,MPI_INT,roots);
MPI_Bcast(world2root,nworlds,MPI_INT,0,world);
// create static list of set temperatures
// allgather tempering arg "temp" across root procs
// bcast from each root to other procs in world
set_temp = new double[nworlds];
if (me == 0) MPI_Allgather(&temp,1,MPI_DOUBLE,set_temp,1,MPI_DOUBLE,roots);
MPI_Bcast(set_temp,nworlds,MPI_DOUBLE,0,world);
// create world2temp only on root procs from my_set_temp
// create temp2world on root procs from world2temp,
// then bcast to all procs within world
world2temp = new int[nworlds];
temp2world = new int[nworlds];
if (me == 0) {
MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
for (int i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
}
MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
// if restarting tempering, reset temp target of Fix to current my_set_temp
if (narg == 7) {
double new_temp = set_temp[my_set_temp];
modify->fix[whichfix]->reset_target(new_temp);
}
// setup tempering runs
int i,which,partner,swap,partner_set_temp,partner_world;
double pe,pe_partner,boltz_factor,new_temp;
MPI_Status status;
if (me_universe == 0 && universe->uscreen)
fprintf(universe->uscreen,"Setting up tempering ...\n");
update->integrate->setup();
if (me_universe == 0) {
if (universe->uscreen) {
fprintf(universe->uscreen,"Step");
for (int i = 0; i < nworlds; i++)
fprintf(universe->uscreen," T%d",i);
fprintf(universe->uscreen,"\n");
}
if (universe->ulogfile) {
fprintf(universe->ulogfile,"Step");
for (int i = 0; i < nworlds; i++)
fprintf(universe->ulogfile," T%d",i);
fprintf(universe->ulogfile,"\n");
}
print_status();
}
timer->barrier_start(TIME_LOOP);
for (int iswap = 0; iswap < nswaps; iswap++) {
// run for nevery timesteps
update->integrate->run(nevery);
// compute PE
// notify compute it will be called at next swap
pe = pe_compute->compute_scalar();
pe_compute->addstep(update->ntimestep + nevery);
// which = which of 2 kinds of swaps to do (0,1)
if (!ranswap) which = iswap % 2;
else if (ranswap->uniform() < 0.5) which = 0;
else which = 1;
// partner_set_temp = which set temp I am partnering with for this swap
if (which == 0) {
if (my_set_temp % 2 == 0) partner_set_temp = my_set_temp + 1;
else partner_set_temp = my_set_temp - 1;
} else {
if (my_set_temp % 2 == 1) partner_set_temp = my_set_temp + 1;
else partner_set_temp = my_set_temp - 1;
}
// partner = proc ID to swap with
// if partner = -1, then I am not a proc that swaps
partner = -1;
if (me == 0 && partner_set_temp >= 0 && partner_set_temp < nworlds) {
partner_world = temp2world[partner_set_temp];
partner = world2root[partner_world];
}
// swap with a partner, only root procs in each world participate
// hi proc sends PE to low proc
// lo proc make Boltzmann decision on whether to swap
// lo proc communicates decision back to hi proc
swap = 0;
if (partner != -1) {
if (me_universe > partner)
MPI_Send(&pe,1,MPI_DOUBLE,partner,0,universe->uworld);
else
MPI_Recv(&pe_partner,1,MPI_DOUBLE,partner,0,universe->uworld,&status);
if (me_universe < partner) {
boltz_factor = (pe - pe_partner) *
(1.0/(boltz*set_temp[my_set_temp]) -
1.0/(boltz*set_temp[partner_set_temp]));
if (boltz_factor >= 0.0) swap = 1;
else if (ranboltz->uniform() < exp(boltz_factor)) swap = 1;
}
if (me_universe < partner)
MPI_Send(&swap,1,MPI_INT,partner,0,universe->uworld);
else
MPI_Recv(&swap,1,MPI_INT,partner,0,universe->uworld,&status);
#ifdef TEMPER_DEBUG
if (me_universe < partner)
printf("SWAP %d & %d: yes = %d,Ts = %d %d, PEs = %g %g, Bz = %g %g\n",
me_universe,partner,swap,my_set_temp,partner_set_temp,
pe,pe_partner,boltz_factor,exp(boltz_factor));
#endif
}
// bcast swap result to other procs in my world
MPI_Bcast(&swap,1,MPI_INT,0,world);
// rescale kinetic energy via velocities if move is accepted
if (swap) scale_velocities(partner_set_temp,my_set_temp);
// if my world swapped, all procs in world reset temp target of Fix
if (swap) {
new_temp = set_temp[partner_set_temp];
modify->fix[whichfix]->reset_target(new_temp);
}
// update my_set_temp and temp2world on every proc
// root procs update their value if swap took place
// allgather across root procs
// bcast within my world
if (swap) my_set_temp = partner_set_temp;
if (me == 0) {
MPI_Allgather(&my_set_temp,1,MPI_INT,world2temp,1,MPI_INT,roots);
for (i = 0; i < nworlds; i++) temp2world[world2temp[i]] = i;
}
MPI_Bcast(temp2world,nworlds,MPI_INT,0,world);
// print out current swap status
if (me_universe == 0) print_status();
}
timer->barrier_stop(TIME_LOOP);
update->integrate->cleanup();
Finish finish(lmp);
finish.end(1);
update->whichflag = 0;
update->firststep = update->laststep = 0;
update->beginstep = update->endstep = 0;
}
/* ----------------------------------------------------------------------
scale kinetic energy via velocities a la Sugita
------------------------------------------------------------------------- */
void Temper::scale_velocities(int t_partner, int t_me)
{
double sfactor = sqrt(set_temp[t_partner]/set_temp[t_me]);
double **v = atom->v;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
v[i][0] = v[i][0]*sfactor;
v[i][1] = v[i][1]*sfactor;
v[i][2] = v[i][2]*sfactor;
}
}
/* ----------------------------------------------------------------------
proc 0 prints current tempering status
------------------------------------------------------------------------- */
void Temper::print_status()
{
if (universe->uscreen) {
fprintf(universe->uscreen,"%d ",update->ntimestep);
for (int i = 0; i < nworlds; i++)
fprintf(universe->uscreen,"%d ",world2temp[i]);
fprintf(universe->uscreen,"\n");
}
if (universe->ulogfile) {
fprintf(universe->ulogfile,"%d ",update->ntimestep);
for (int i = 0; i < nworlds; i++)
fprintf(universe->ulogfile,"%d ",world2temp[i]);
fprintf(universe->ulogfile,"\n");
fflush(universe->ulogfile);
}
}

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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef COMMAND_CLASS
CommandStyle(temper,Temper)
#else
#ifndef LMP_TEMPER_H
#define LMP_TEMPER_H
#include "pointers.h"
namespace LAMMPS_NS {
class Temper : protected Pointers {
public:
Temper(class LAMMPS *);
~Temper();
void command(int, char **);
private:
int me,me_universe; // my proc ID in world and universe
int iworld,nworlds; // world info
double boltz; // copy from output->boltz
MPI_Comm roots; // MPI comm with 1 root proc from each world
class RanPark *ranswap,*ranboltz; // RNGs for swapping and Boltz factor
int nevery; // # of timesteps between swaps
int nswaps; // # of tempering swaps to perform
int seed_swap; // 0 = toggle swaps, n = RNG for swap direction
int seed_boltz; // seed for Boltz factor comparison
int whichfix; // index of temperature fix to use
int fixstyle; // what kind of temperature fix is used
int my_set_temp; // which set temp I am simulating
double *set_temp; // static list of replica set temperatures
int *temp2world; // temp2world[i] = world simulating set temp i
int *world2temp; // world2temp[i] = temp simulated by world i
int *world2root; // world2root[i] = root proc of world i
void scale_velocities(int, int);
void print_status();
};
}
#endif
#endif