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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12693 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-11-17 18:11:29 +00:00
parent c5556a4cf7
commit b7ece0fb51
19 changed files with 68 additions and 22 deletions
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4
src/fix_temp_berendsen.cpp
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@ -135,6 +135,8 @@ void FixTempBerendsen::init()
void FixTempBerendsen::end_of_step()
{
double t_current = temperature->compute_scalar();
double tdof = temperature->dof;
if (t_current == 0.0)
error->all(FLERR,
"Computed temperature for fix temp/berendsen cannot be 0.0");
@ -162,7 +164,7 @@ void FixTempBerendsen::end_of_step()
// OK to not test returned v = 0, since lamda is multiplied by v
double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0));
double efactor = 0.5 * force->boltz * temperature->dof;
double efactor = 0.5 * force->boltz * tdof;
energy += t_current * (1.0-lamda*lamda) * efactor;
double **v = atom->v;