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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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10
src/fix_nvt.cpp
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@ -39,6 +39,8 @@ FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) :
if (narg < 6) error->all("Illegal fix nvt command");
restart_global = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
t_start = atof(arg[3]);
t_stop = atof(arg[4]);
@ -129,7 +131,7 @@ void FixNVT::init()
void FixNVT::setup()
{
t_target = t_start; // needed by thermo() method
t_target = t_start; // used by compute_scalar()
t_current = temperature->compute_scalar();
}
@ -377,11 +379,9 @@ void FixNVT::reset_target(double t_new)
/* ---------------------------------------------------------------------- */
double FixNVT::thermo(int n)
double FixNVT::compute_scalar()
{
double ke = temperature->dof * force->boltz * t_target;
double energy = ke * (eta + 0.5*eta_dot*eta_dot/(t_freq*t_freq));
if (n == 0) return energy;
else return 0.0;
return energy;
}