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

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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];
// 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;
dtf = 0.5 * update->dt * force->ftm2v;
@ -287,14 +285,6 @@ void FixNPH::init()
if (dimension == 3) vol0 = domain->xprd * domain->yprd * domain->zprd;
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;
else kspace_flag = 0;
@ -326,6 +316,18 @@ void FixNPH::init()
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[1] = p_start[1];
p_target[2] = p_start[2];