ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
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
Download Patch File Download Diff File Expand all files Collapse all files

40
src/fix_npt.cpp
View File

@ -63,6 +63,10 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
p_stop[0] = p_stop[1] = p_stop[2] = atof(arg[8]);
p_period[0] = p_period[1] = p_period[2] = atof(arg[9]);
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[6],"xy") == 0) press_couple = 1;
@ -73,6 +77,10 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
if (narg < 14) error->all("Illegal fix npt command");
if (domain->dimension == 2 &&
(press_couple == 1 || press_couple == 2 || press_couple == 3))
error->all("Invalid fix npt command for a 2d simulation");
if (strcmp(arg[7],"NULL") == 0) {
p_start[0] = p_stop[0] = p_period[0] = 0.0;
p_flag[0] = 0;
@ -93,6 +101,8 @@ FixNPT::FixNPT(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 npt command for a 2d simulation");
p_start[2] = atof(arg[11]);
p_stop[2] = atof(arg[12]);
p_flag[2] = 1;
@ -262,7 +272,9 @@ void FixNPT::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;
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
@ -334,9 +346,10 @@ void FixNPT::initial_integrate()
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change
double f_omega;
double denskt = (atom->natoms*boltz*t_target) /
(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 = atom->natoms*boltz*t_target / volume * nktv2p;
for (i = 0; i < 3; i++) {
p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
@ -438,9 +451,10 @@ void FixNPT::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 = (atom->natoms*boltz*t_target) /
(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 = atom->natoms*boltz*t_target / volume * nktv2p;
for (i = 0; i < 3; i++) {
f_omega = p_freq[i]*p_freq[i] * (p_current[i]-p_target[i])/denskt;
@ -500,9 +514,10 @@ void FixNPT::initial_integrate_respa(int ilevel, int flag)
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change
double f_omega;
double denskt = (atom->natoms*boltz*t_target) /
(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 = atom->natoms*boltz*t_target / volume * nktv2p;
for (int i = 0; i < 3; i++) {
p_target[i] = p_start[i] + delta * (p_stop[i]-p_start[i]);
@ -812,7 +827,10 @@ double FixNPT::thermo(int n)
{
double ke = temperature->dof * boltz * t_target;
double keplus = atom->natoms * boltz * t_target;
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 = ke * (eta + 0.5*eta_dot*eta_dot/(t_freq*t_freq));