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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2997 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2009-07-21 15:15:31 +00:00
parent 08577f42a7
commit 10de982002
3 changed files with 14 additions and 14 deletions
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22
src/fix_nph.cpp
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@ -270,8 +270,6 @@ void FixNPH::init()
pressure = modify->compute[icompute]; pressure = modify->compute[icompute];
// set timesteps and frequencies // set timesteps and frequencies
// Nkt = initial value for piston mass and energy conservation
// guesstimate a unit-dependent t_initial if actual T = 0.0
dtv = update->dt; dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v; dtf = 0.5 * update->dt * force->ftm2v;
@ -287,14 +285,6 @@ void FixNPH::init()
if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd; if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd;
else vol0 = domain->xprd * domain->yprd; else vol0 = domain->xprd * domain->yprd;
temperature->init(); // not yet called by Modify::init()
double t_initial = temperature->compute_scalar();
if (t_initial == 0.0) {
if (strcmp(update->unit_style,"lj") == 0) t_initial = 1.0;
else t_initial = 300.0;
}
nkt = atom->natoms * boltz * t_initial;
if (force->kspace) kspace_flag = 1; if (force->kspace) kspace_flag = 1;
else kspace_flag = 0; else kspace_flag = 0;
@ -326,6 +316,18 @@ void FixNPH::init()
void FixNPH::setup(int vflag) void FixNPH::setup(int vflag)
{ {
// Nkt = initial value for piston mass and energy conservation
// cannot be done in init() b/c temperature cannot be called there
// is b/c Modify::init() inits computes after fixes due to dof dependence
// guesstimate a unit-dependent t_initial if actual T = 0.0
double t_initial = temperature->compute_scalar();
if (t_initial == 0.0) {
if (strcmp(update->unit_style,"lj") == 0) t_initial = 1.0;
else t_initial = 300.0;
}
nkt = atom->natoms * boltz * t_initial;
p_target[0] = p_start[0]; // used by compute_scalar() p_target[0] = p_start[0]; // used by compute_scalar()
p_target[1] = p_start[1]; p_target[1] = p_start[1];
p_target[2] = p_start[2]; p_target[2] = p_start[2];

4
src/fix_temp_rescale.cpp
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@ -99,9 +99,6 @@ void FixTempRescale::init()
if (temperature->tempbias) which = BIAS; if (temperature->tempbias) which = BIAS;
else which = NOBIAS; else which = NOBIAS;
temperature->init(); // not yet called by Modify::init()
efactor = (0.5 * force->boltz * temperature->dof);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -121,6 +118,7 @@ void FixTempRescale::end_of_step()
if (fabs(t_current-t_target) > t_window) { if (fabs(t_current-t_target) > t_window) {
t_target = t_current - fraction*(t_current-t_target); t_target = t_current - fraction*(t_current-t_target);
double factor = sqrt(t_target/t_current); double factor = sqrt(t_target/t_current);
double efactor = 0.5 * force->boltz * temperature->dof;
double **v = atom->v; double **v = atom->v;
int *mask = atom->mask; int *mask = atom->mask;

2
src/modify.cpp
View File

@ -187,7 +187,7 @@ void Modify::init()
restart_pbc_any = 0; restart_pbc_any = 0;
for (i = 0; i < nfix; i++) for (i = 0; i < nfix; i++)
if (fix[i]->restart_pbc) restart_pbc_any = 1; if (fix[i]->restart_pbc) restart_pbc_any = 1;
// create list of computes that store invocation times // create list of computes that store invocation times
list_init_compute(); list_init_compute();