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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4258 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-06-15 19:25:42 +00:00
parent 422c33713b
commit fa6988038c
3 changed files with 5 additions and 1 deletions
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1
src/fix_box_relax.cpp
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@ -180,6 +180,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
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;
if (allremap == 0) restart_pbc = 1;
// error checks // error checks

3
src/fix_nh.cpp
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@ -318,7 +318,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
(p_flag[5] && p_period[5] <= 0.0)) (p_flag[5] && p_period[5] <= 0.0))
error->all("Fix nvt/npt/nph damping parameters must be > 0.0"); error->all("Fix nvt/npt/nph damping parameters must be > 0.0");
// set pstat_flag and box change variables // set pstat_flag and box change and restart_pbc variables
pstat_flag = 0; pstat_flag = 0;
for (int i = 0; i < 6; i++) for (int i = 0; i < 6; i++)
@ -329,6 +329,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1; if (p_flag[0] || p_flag[1] || p_flag[2]) box_change_size = 1;
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;
} }
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof

2
src/fix_press_berendsen.cpp
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@ -143,6 +143,8 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
} else error->all("Illegal fix press/berendsen command"); } else error->all("Illegal fix press/berendsen command");
} }
if (allremap == 0) restart_pbc = 1;
// error checks // error checks
if (dimension == 2 && p_flag[2]) if (dimension == 2 && p_flag[2])