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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3963 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-04-07 19:39:36 +00:00
parent 554a55c9fa
commit f83a672f91
1 changed files with 11 additions and 14 deletions
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25
src/fix_nh.cpp
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@ -711,7 +711,6 @@ void FixNH::initial_integrate(int vflag)
void FixNH::final_integrate()
{
nve_v();
if (pstat_flag) nh_v_press();
@ -731,11 +730,9 @@ void FixNH::final_integrate()
if (pstat_flag) nh_omega_dot();
// update eta_dot
if (tstat_flag) nhc_temp_integrate();
// update eta_press_dot
if (tstat_flag) nhc_temp_integrate();
if (pstat_flag && mpchain) nhc_press_integrate();
}
@ -812,8 +809,8 @@ void FixNH::initial_integrate_respa(int vflag, int ilevel, int iloop)
// if barostat, redo KSpace coeffs at outermost level,
// since volume has changed
if (ilevel == nlevels_respa-1 && kspace_flag && pstat_flag) force->kspace->setup();
if (ilevel == nlevels_respa-1 && kspace_flag && pstat_flag)
force->kspace->setup();
}
/* ---------------------------------------------------------------------- */
@ -1182,15 +1179,15 @@ double FixNH::compute_scalar()
energy += kt * eta[ich] + 0.5*eta_mass[ich]*eta_dot[ich]*eta_dot[ich];
}
if (pstat_flag) {
// barostat energy is equivalent to Eq. (8) in
// Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117
// Sum(0.5*p_omega^2/W + P*V),
// where N = natoms
// p_omega = W*omega_dot
// W = N*k*T/p_freq^2
// sum is over barostatted dimensions
// barostat energy is equivalent to Eq. (8) in
// Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117
// Sum(0.5*p_omega^2/W + P*V),
// where N = natoms
// p_omega = W*omega_dot
// W = N*k*T/p_freq^2
// sum is over barostatted dimensions
if (pstat_flag) {
for (i = 0; i < 3; i++)
if (p_flag[i])
energy += 0.5*omega_dot[i]*omega_dot[i]*omega_mass[i] +