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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@730 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-07-03 19:52:58 +00:00
parent f06c0d5f85
commit 525e8276f5
5 changed files with 68 additions and 25 deletions
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37
src/fix_nph.cpp
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@ -56,6 +56,10 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[5]);
p_period[0] = p_period[1] = p_period[2] = atof(arg[6]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (domain->dimension == 2) {
p_start[2] = p_stop[2] = p_period[2] = 0.0;
p_flag[2] = 0;
}
} else {
if (strcmp(arg[3],"xy") == 0) press_couple = 1;
@ -66,6 +70,10 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
if (narg < 11) error->all("Illegal fix nph command");
if (domain->dimension == 2 &&
(press_couple == 1 || press_couple == 2 || press_couple == 3))
error->all("Invalid fix nph command for a 2d simulation");
if (strcmp(arg[4],"NULL") == 0) {
p_start[0] = p_stop[0] = p_period[0] = 0.0;
p_flag[0] = 0;
@ -86,6 +94,8 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
p_start[2] = p_stop[2] = p_period[2] = 0.0;
p_flag[2] = 0;
} else {
if (domain->dimension == 2)
error->all("Invalid fix nph command for a 2d simulation");
p_start[2] = atof(arg[8]);
p_stop[2] = atof(arg[9]);
p_flag[2] = 1;
@ -253,7 +263,9 @@ void FixNPH::init()
boltz = force->boltz;
nktv2p = force->nktv2p;
vol0 = domain->xprd * domain->yprd * domain->zprd;
dimension = domain->dimension;
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();
@ -324,8 +336,10 @@ void FixNPH::initial_integrate()
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega doesn't change
double f_omega;
double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
double f_omega,volume;
if (dimension == 3) volume = domain->xprd*domain->yprd*domain->zprd;
else volume = domain->xprd*domain->yprd;
double denskt = nkt / volume * nktv2p;
for (i = 0; i < 3; i++) {
p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
@ -421,8 +435,10 @@ void FixNPH::final_integrate()
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change
double f_omega;
double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
double f_omega,volume;
if (dimension == 3) volume = domain->xprd*domain->yprd*domain->zprd;
else volume = domain->xprd*domain->yprd;
double denskt = nkt / volume * nktv2p;
for (i = 0; i < 3; i++) {
f_omega = p_freq[i]*p_freq[i] * (p_current[i]-p_target[i])/denskt;
@ -474,8 +490,10 @@ void FixNPH::initial_integrate_respa(int ilevel, int flag)
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega doesn't change
double f_omega;
double denskt = nkt / (domain->xprd*domain->yprd*domain->zprd) * nktv2p;
double f_omega,volume;
if (dimension == 3) volume = domain->xprd*domain->yprd*domain->zprd;
else volume = domain->xprd*domain->yprd;
double denskt = nkt / volume * nktv2p;
for (int i = 0; i < 3; i++) {
p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
@ -778,7 +796,10 @@ int FixNPH::modify_param(int narg, char **arg)
double FixNPH::thermo(int n)
{
double volume = domain->xprd * domain->yprd * domain->zprd;
double volume;
if (dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd;
else volume = domain->xprd * domain->yprd;
int pdim = p_flag[0] + p_flag[1] + p_flag[2];
double energy = 0.0;