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Fixed problem with box flips under NVT 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps 2015-10-21 23:20:45 +00:00
parent d75b4730d9
commit 066e7598c9
1 changed files with 17 additions and 15 deletions
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32
src/fix_nh.cpp
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@ -428,7 +428,10 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
// set pstat_flag and box change and restart_pbc variables // set pstat_flag and box change and restart_pbc variables
pre_exchange_flag = 0;
pstat_flag = 0; pstat_flag = 0;
pstyle = ISO;
for (int i = 0; i < 6; i++) for (int i = 0; i < 6; i++)
if (p_flag[i]) pstat_flag = 1; if (p_flag[i]) pstat_flag = 1;
@ -437,23 +440,22 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1; if (p_flag[3] || p_flag[4] || p_flag[5]) box_change_shape = 1;
no_change_box = 1; no_change_box = 1;
if (allremap == 0) restart_pbc = 1; if (allremap == 0) restart_pbc = 1;
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
// else pstyle = ANISO -> 3 dof
if (p_flag[3] || p_flag[4] || p_flag[5]) pstyle = TRICLINIC;
else if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO;
else pstyle = ANISO;
// pre_exchange only required if flips can occur due to shape changes
if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) pre_exchange_flag = 1;
if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0))
pre_exchange_flag = 1;
} }
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
// else pstyle = ANISO -> 3 dof
if (p_flag[3] || p_flag[4] || p_flag[5]) pstyle = TRICLINIC;
else if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO;
else pstyle = ANISO;
// pre_exchange only required if flips can occur due to shape changes
pre_exchange_flag = 0;
if (flipflag && (p_flag[3] || p_flag[4] || p_flag[5])) pre_exchange_flag = 1;
if (flipflag && (domain->yz != 0.0 || domain->xz != 0.0 || domain->xy != 0.0))
pre_exchange_flag = 1;
// convert input periods to frequencies // convert input periods to frequencies
t_freq = 0.0; t_freq = 0.0;