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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-27 14:04:56 +00:00
parent 8c04540e8a
commit ddd85f006c
17 changed files with 527 additions and 389 deletions
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8
src/fix_nh.cpp
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@ -79,6 +79,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
etap_mass_flag = 0;
flipflag = 1;
dipole_flag = 0;
dlm_flag = 0;
tcomputeflag = 0;
pcomputeflag = 0;
@ -330,7 +331,10 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
} else if (strcmp(arg[iarg],"update") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
else if (strcmp(arg[iarg],"dipole/dlm") == 0) {
dipole_flag = 1;
dlm_flag = 1;
} else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
@ -434,7 +438,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
if (!atom->mu_flag)
error->all(FLERR,"Using update dipole flag requires atom attribute mu");
}
if ((tstat_flag && t_period <= 0.0) ||
(p_flag[0] && p_period[0] <= 0.0) ||
(p_flag[1] && p_period[1] <= 0.0) ||