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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11616 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-03-10 15:45:25 +00:00
parent df0c8d061f
commit 3d6ac732ad
14 changed files with 42 additions and 34 deletions
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15
src/fix_nh.cpp
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@ -1534,20 +1534,22 @@ double FixNH::compute_vector(int n)
n -= ilen;
} else if (pstyle == ANISO) {
ilen = 3;
if (n < ilen)
if (n < ilen) {
if (p_flag[n])
return p_hydro*(volume-vol0) / (pdim*nktv2p);
else
return 0.0;
}
n -= ilen;
} else {
ilen = 6;
if (n < ilen)
if (n < ilen) {
if (n > 2) return 0.0;
else if (p_flag[n])
return p_hydro*(volume-vol0) / (pdim*nktv2p);
else
return 0.0;
}
n -= ilen;
}
@ -1558,17 +1560,19 @@ double FixNH::compute_vector(int n)
n -= ilen;
} else if (pstyle == ANISO) {
ilen = 3;
if (n < ilen)
if (n < ilen) {
if (p_flag[n])
return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n];
else return 0.0;
}
n -= ilen;
} else {
ilen = 6;
if (n < ilen)
if (n < ilen) {
if (p_flag[n])
return 0.5*omega_dot[n]*omega_dot[n]*omega_mass[n];
else return 0.0;
}
n -= ilen;
}
@ -2139,7 +2143,7 @@ void FixNH::nh_omega_dot()
if (deviatoric_flag) compute_deviatoric();
mtk_term1 = 0.0;
if (mtk_flag)
if (mtk_flag) {
if (pstyle == ISO) {
mtk_term1 = tdof * boltz * t_current;
mtk_term1 /= pdim * atom->natoms;
@ -2150,6 +2154,7 @@ void FixNH::nh_omega_dot()
mtk_term1 += mvv_current[i];
mtk_term1 /= pdim * atom->natoms;
}
}
for (int i = 0; i < 3; i++)
if (p_flag[i]) {