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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2896 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-06-23 20:11:54 +00:00
parent 83135c03c3
commit 39b2a7831c
2 changed files with 27 additions and 5 deletions
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31
src/temper.cpp
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@ -176,7 +176,7 @@ void Temper::command(int narg, char **arg)
// setup tempering runs
int i,which,partner,swap,partner_set_temp,partner_world;
double pe,pe_partner,boltz_factor,new_temp;
double pe,pe_partner,ke,boltz_factor,new_temp;
MPI_Status status;
if (me_universe == 0 && universe->uscreen)
@ -193,16 +193,15 @@ void Temper::command(int narg, char **arg)
timer->barrier_start(TIME_LOOP);
for (int iswap = 0; iswap < nswaps; iswap++) {
// run for nevery timesteps
update->integrate->iterate(nevery);
// compute PE, normalize if thermo PE does
// compute PE
// notify compute it will be called at next swap
pe = pe_compute->compute_scalar();
if (output->thermo->normflag) pe /= atom->natoms;
pe_compute->addstep(update->ntimestep + nevery);
// which = which of 2 kinds of swaps to do (0,1)
@ -268,6 +267,10 @@ void Temper::command(int narg, char **arg)
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) {
@ -304,6 +307,24 @@ void Temper::command(int narg, char **arg)
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
------------------------------------------------------------------------- */

1
src/temper.h
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@ -43,6 +43,7 @@ class Temper : protected Pointers {
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();
};