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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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9
src/fix_npt.cpp
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@ -45,6 +45,8 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
restart_global = 1;
pressure_every = 1;
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
t_start = atof(arg[3]);
t_stop = atof(arg[4]);
@ -307,7 +309,7 @@ void FixNPT::init()
void FixNPT::setup()
{
t_target = t_start; // used by thermo()
t_target = t_start; // used by compute_scalar()
p_target[0] = p_start[0];
p_target[1] = p_start[1];
p_target[2] = p_start[2];
@ -796,7 +798,7 @@ int FixNPT::modify_param(int narg, char **arg)
/* ---------------------------------------------------------------------- */
double FixNPT::thermo(int n)
double FixNPT::compute_scalar()
{
double ke = temperature->dof * boltz * t_target;
double keplus = atom->natoms * boltz * t_target;
@ -812,6 +814,5 @@ double FixNPT::thermo(int n)
energy += 0.5*keplus*omega_dot[i]*omega_dot[i] /
(p_freq[i]*p_freq[i]) + p_target[i]*(volume-vol0) / (pdim*nktv2p);
if (n == 0) return energy;
else return 0.0;
return energy;
}